ACROSORGANICS-ZINC01744569

MMsINC code: MMs00011795

• Type: Neutral
• Formula: C₃H₆O₃S
• SMILES: S(O)(=O)(=O)CC=C
• InChI: InChI=1/C3H6O3S/c1-2-3-7(4,5)6/h2H,1,3H2,(H,4,5,6)

Potential Energy
Epot(MMFF94)=11.8924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.144 g/mol
• logS: -0.10732
• SlogP: -0.5055
• Reactive groups: 0

Topological Properties

• Globularity: 0.158479
• Sterimol/B1: 2.56224
• Sterimol/B2: 3.18008
• Sterimol/B3: 3.48245
• Sterimol/B4: 3.62693
• Sterimol/L: 9.33817

Surface and Volume Properties

• Accessible surface: 271.327
• Positive charged surface: 131.061
• Negative charged surface: 140.266
• Volume: 96.625
• Hydrophobic surface: 99.041
• Hydrophilic surface: 172.286

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1